CID 3428871

618412-36-5

Structural Information

Molecular Formula
C15H14BrN3S2
SMILES
CCN1C(=NN=C1SCC2=CC(=CC=C2)Br)C3=CC=CS3
InChI
InChI=1S/C15H14BrN3S2/c1-2-19-14(13-7-4-8-20-13)17-18-15(19)21-10-11-5-3-6-12(16)9-11/h3-9H,2,10H2,1H3
InChIKey
REDAGPVGCONLPC-UHFFFAOYSA-N
Compound name
3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.98126 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.98854 159.9
[M+Na]+ 401.97048 177.0
[M-H]- 377.97398 170.7
[M+NH4]+ 397.01508 178.1
[M+K]+ 417.94442 163.4
[M+H-H2O]+ 361.97852 160.7
[M+HCOO]- 423.97946 173.9
[M+CH3COO]- 437.99511 175.2
[M+Na-2H]- 399.95593 161.1
[M]+ 378.98071 184.8
[M]- 378.98181 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.